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rate_nicoleau.cpp
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rSPECMICP SpecMiCP / ReactMiCP
rate_nicoleau.cpp
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/*-------------------------------------------------------
- Module : tests/
- File : rate_nicoleau.cpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien Georget <fabieng@princeton.edu>, Princeton University
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright
notice, this list of conditions and the following disclaimer in the
documentation and/or other materials provided with the distribution.
* Neither the name of the Princeton University nor the
names of its contributors may be used to endorse or promote products
derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
---------------------------------------------------------*/
#include <iostream>
#include <fstream>
#include <vector>
#include <array>
#include <stdexcept>
#include <specmicp/reaction_path.hpp>
// Compute the supersaturation of C3S to obtain the kinetic rate curve r=r(SI)
// Data from Nicoleau et al. (2013)
//
// Nicoleau, L., Nonat, A., Perrey, D.:
// The di- and tricalcium silicate dissolutions
// Cement and Concrete Research 47(0), 14–30, 2013
const
int
nb_cells
=
9
;
const
double
Mc3s
=
228.3
;
using
input_data_t
=
std
::
array
<
double
,
nb_cells
>
;
void
read_csv_file
(
const
std
::
string
&
filepath
,
std
::
vector
<
input_data_t
>&
vector_data
)
{
std
::
ifstream
datafile
(
filepath
);
if
(
not
datafile
.
is_open
())
{
throw
std
::
invalid_argument
(
"Input file cannot be opened : "
+
filepath
);
}
std
::
string
buffer
;
getline
(
datafile
,
buffer
);
// first line is headers
while
(
datafile
.
good
())
{
input_data_t
data
;
for
(
int
i
=
0
;
i
<
nb_cells
;
++
i
)
{
getline
(
datafile
,
buffer
,
','
);
//std::cout << buffer << std::endl;
try
{
data
[
i
]
=
std
::
stod
(
buffer
);
}
catch
(
const
std
::
invalid_argument
&
e
)
{
throw
std
::
invalid_argument
(
"std : "
+
buffer
);
}
}
vector_data
.
push_back
(
data
);
}
}
double
get_sursaturation
(
const
input_data_t
&
input
)
{
double
m_nacl
=
1e-3
*
input
[
2
];
double
m_caoh2
=
1e-3
*
input
[
3
];
double
m_naoh
=
1e-3
*
input
[
4
];
double
m_cacl2
=
1e-3
*
input
[
5
];
double
m_c3s
=
input
[
1
]
/
100
/
input
[
0
]
/
Mc3s
+
1e-3
*
input
[
6
];
specmicp
::
database
::
Database
database
(
"../data/cemdata_specmicp.js"
);
std
::
shared_ptr
<
specmicp
::
database
::
DataContainer
>
data
=
database
.
get_database
();
std
::
map
<
std
::
string
,
std
::
string
>
swapping
({
{
"H[+]"
,
"HO[-]"
},
{
"Si(OH)4"
,
"SiO(OH)3[-]"
}
});
database
.
swap_components
(
swapping
);
std
::
shared_ptr
<
specmicp
::
ReactionPathModel
>
model
=
std
::
make_shared
<
specmicp
::
ReactionPathModel
>
();
double
m_water
=
1.0
;
model
->
amount_aqueous
=
{
{
"H2O"
,
specmicp
::
reaction_amount_t
(
m_water
/
data
->
molar_mass_basis
(
0
),
0
)},
{
"Na[+]"
,
specmicp
::
reaction_amount_t
(
m_naoh
+
m_nacl
,
0
)},
{
"Cl[-]"
,
specmicp
::
reaction_amount_t
(
2
*
m_cacl2
,
0
)},
{
"Ca[2+]"
,
specmicp
::
reaction_amount_t
(
m_cacl2
,
0
)},
{
"HO[-]"
,
specmicp
::
reaction_amount_t
(
m_naoh
,
0
)}
};
model
->
amount_minerals
=
{
{
"C3S"
,
specmicp
::
reaction_amount_t
(
m_c3s
,
0
)},
{
"Portlandite"
,
specmicp
::
reaction_amount_t
(
m_caoh2
,
0
)},
};
specmicp
::
ReactionPathDriver
driver
(
model
,
data
);
driver
.
dissolve_to_components
();
Eigen
::
VectorXd
x
(
data
->
nb_component
+
data
->
nb_mineral
);
x
(
0
)
=
m_water
;
x
.
block
(
1
,
0
,
data
->
nb_component
-
1
,
1
).
setConstant
(
-
2
);
x
.
block
(
data
->
nb_component
,
0
,
data
->
nb_mineral
,
1
).
setConstant
(
0.
);
specmicp
::
micpsolver
::
MiCPPerformance
perf
=
driver
.
one_step
(
x
);
if
(
perf
.
return_code
!=
specmicp
::
micpsolver
::
MiCPSolverReturnCode
::
ResidualMinimized
)
{
std
::
cout
<<
"Error : problem not solved : return code "
<<
(
int
)
perf
.
return_code
<<
std
::
endl
;
}
return
driver
.
get_current_solution
().
logIAP_kinetic
(
"C3S"
);
}
int
main
()
{
std
::
vector
<
input_data_t
>
input
;
//read_csv_file("data_test/data_nicoleau_c3sm.csv", input);
//read_csv_file("data_test/data_nicoleau_c3st1.csv", input);
read_csv_file
(
"data_test/data_nicoleau_c3st2.csv"
,
input
);
// for (auto it=input.begin(); it!=input.end(); ++it)
// {
// for (auto its=it->begin(); its!=it->end(); ++its)
// {
// std::cout << *its << "\t";
// }
// std::cout << std::endl;
// }
for
(
auto
it
=
input
.
begin
();
it
!=
input
.
end
();
++
it
)
{
std
::
cout
<<
get_sursaturation
(
*
it
)
<<
"
\t
"
<<
(
*
it
)[
7
]
<<
"
\t
"
<<
(
*
it
)[
8
]
<<
std
::
endl
;
}
return
EXIT_SUCCESS
;
}
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